6438195
 OpenBabel05082101313D

 36 36  0  0  1  0  0  0  0  0999 V2000
   -4.1529    1.5182   -0.2486 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3144    0.5240   -0.0237 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9547   -0.8880    0.5317 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1020   -1.8049    0.0857 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8296    0.4251   -0.0658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4126   -1.4408    0.1485 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2432   -0.8489   -0.0121 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7673    0.7900   -1.4352 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8134    1.6133    0.9344 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7144    1.6152   -0.2055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5167   -0.5594    0.6535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7332   -0.3681    0.1078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8080    0.5089    0.6909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1156   -1.0846   -1.1616 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0008   -0.8517    1.6330 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9185   -2.2776   -0.8849 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2929   -2.5836    0.8304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5313   -2.4312    0.6053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4624   -1.5819   -0.9354 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2762   -1.1622   -0.0647 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1563    1.7338   -1.8355 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0525   -0.0014   -2.1378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3235    0.8725   -1.4482 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2283    2.5916    0.6627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2717    1.7358    0.9069 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1119    1.4159    1.9701 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6393    2.2587    0.6762 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4432    2.1996   -1.0897 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7645    1.3229   -0.3119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3384   -0.0871    1.6184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4712    0.9977    1.6109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7002   -0.0826    0.9209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0458   -0.4035   -2.0159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1498   -1.4413   -1.0945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5080   -1.9682   -1.3719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8547    2.0564    0.1558 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 36  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3 15  1  1  0  0  0
  4  7  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  7  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 12  2  0  0  0  0
 11 30  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6438195

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
7
30
10
35
16
34
22
36
3
27
24
26
18
37
23
13
14
6
11
20
31
32
28
25
9
8
29
21
33
17
2
19
1
4
12
5
15

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.68
10 0.14
11 -0.29
12 -0.28
13 0.42
14 0.14
2 0.14
20 0.15
30 0.15
36 0.4
4 0.14
5 -0.28
6 0.14
7 -0.29

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 1 donor
1 14 hydrophobe
3 2 8 9 hydrophobe
5 2 3 4 5 7 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
00623D330000000A

>  <PUBCHEM_MMFF94_ENERGY>
30.7315

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.371

>  <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18335140920681527665
10922523 26 18261678073626813085
10980938 120 18411979174197526114
11471102 20 18409729543273604050
116883 192 17842285757086223366
12654215 9 18410294696682339952
12932764 1 17917430977406738843
13705890 14 16343714265315967454
14144814 61 18410012156379906947
14993402 34 16702028616497437452
15442244 35 18195529181793148970
15775835 57 18341898502155847709
16945 1 18334297586979160770
18186145 218 17821729424931952922
20233049 118 18410292484431655016
20645477 70 18342178825707303103
22892500 29 18273207616890920056
23402539 116 18131346415051517404
23402655 69 18343302552508061921
23419403 2 17691079848846074418
23559900 14 18130791149148295802
25 1 18335421287604324114
296302 2 18342177799468192280
63268167 104 18412548716651362499
74978 22 18131064965755063163
7832392 63 18341610404302597931

>  <PUBCHEM_SHAPE_MULTIPOLES>
282.24
6.96
1.82
1.02
4.27
0.05
0.22
1.89
0.44
-0.55
-0.06
0.3
0.11
-0.37

>  <PUBCHEM_SHAPE_SELFOVERLAP>
561.078

>  <PUBCHEM_SHAPE_VOLUME>
171.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
